Semantic interoperability and characterization of data provenance in computational molecular engineering MT Horsch, C Niethammer, G Boccardo, P Carbone, S Chiacchiera, ...
Journal of Chemical & Engineering Data 65 (3), 1313-1329, 2019
54 2019 The potential of imogolite nanotubes as (co-) photocatalysts: a linear-scaling density functional theory study E Poli, JD Elliott, LE Ratcliff, L Andrinopoulos, J Dziedzic, NDM Hine, ...
Journal of Physics: Condensed Matter 28 (7), 074003, 2016
45 2016 Structural resolution of inorganic nanotubes with complex stoichiometry G Monet, MS Amara, S Rouzière, E Paineau, Z Chai, JD Elliott, E Poli, ...
Nature communications 9 (1), 2033, 2018
43 2018 The electrochemical double layer at the graphene/aqueous electrolyte interface: what we can learn from simulations, experiments, and theory JD Elliott, AA Papaderakis, RAW Dryfe, P Carbone
Journal of Materials Chemistry C 10 (41), 15225-15262, 2022
42 2022 Surface susceptibility and conductivity of JD Elliott, Z Xu, P Umari, G Jayaswal, M Chen, X Zhang, A Martucci, ...
Physical Review B 101 (4), 045414, 2020
42 2020 Optical detection of the susceptibility tensor in two-dimensional crystals Z Xu, D Ferraro, A Zaltron, N Galvanetto, A Martucci, L Sun, P Yang, ...
Communications Physics 4 (1), 215, 2021
37 2021 Robust vanadium pentoxide electrodes for sodium and calcium ion batteries: thermodynamic and diffusion mechanical insights D Wang, H Liu, JD Elliott, LM Liu, WM Lau
Journal of Materials Chemistry A 4 (32), 12516-12525, 2016
34 2016 Chemically selective alternatives to photoferroelectrics for polarization‐enhanced photocatalysis: the untapped potential of hybrid inorganic nanotubes JD Elliott, E Poli, I Scivetti, LE Ratcliff, L Andrinopoulos, J Dziedzic, ...
Advanced Science 4 (2), 1600153, 2016
33 2016 Koopmans Meets Bethe–Salpeter: Excitonic Optical Spectra without GW JD Elliott, N Colonna, M Marsili, N Marzari, P Umari
Journal of chemical theory and computation 15 (6), 3710-3720, 2019
32 2019 CuFeO2 –Water Interface under Illumination: Structural, Electronic, and Catalytic Implications for the Hydrogen Evolution Reaction M Ferri, JD Elliott, MF Camellone, S Fabris, S Piccinin
ACS Catalysis 11 (4), 1897-1910, 2021
31 2021 A qm/md coupling method to model the ion-induced polarization of graphene JD Elliott, A Troisi, P Carbone
Journal of Chemical Theory and Computation 16 (8), 5253-5263, 2020
31 2020 Defect Engineering in Two-Dimensional Layered PdTe2 for Enhanced Hydrogen Evolution Reaction Y Zuo, N Antonatos, L Děkanovský, J Luxa, JD Elliott, D Gianolio, ...
ACS Catalysis 13 (4), 2601-2609, 2023
26 2023 Thermodynamic Stability and Native Point Defects of CuFeO2 Photocathodes in Dry and Electrochemical Environments M Ferri, J Elliott, M Farnesi Camellone, S Fabris, S Piccinin
The Journal of Physical Chemistry C 123 (49), 29589-29598, 2019
25 2019 Wettability of graphite under 2D confinement Z Wei, M Chiricotto, JD Elliott, F Martelli, P Carbone
Carbon 198, 132-141, 2022
22 2022 Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model A Ambrosetti, P Umari, PL Silvestrelli, J Elliott, A Tkatchenko
Nature communications 13 (1), 813, 2022
22 2022 Large-scale density functional theory simulation of inorganic nanotubes: a case study on Imogolite nanotubes E Poli, JD Elliott, NDM Hine, AA Mostofi, G Teobaldi
Materials Research Innovations 19 (sup4), S272-S282, 2015
22 2015 The role of cation-vacancies for the electronic and optical properties of aluminosilicate imogolite nanotubes: A non-local, linear-response TDDFT study E Poli, JD Elliott, SK Chulkov, MB Watkins, G Teobaldi
Frontiers in Chemistry 7, 210, 2019
21 2019 Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model A Landi, M Reisjalali, JD Elliott, M Matta, P Carbone, A Troisi
Journal of Materials Chemistry C 11 (24), 8062-8073, 2023
16 2023 Relation between Double Layer Structure, Capacitance, and Surface Tension in Electrowetting of Graphene and Aqueous Electrolytes Z Wei, JD Elliott, AA Papaderakis, RAW Dryfe, P Carbone
Journal of the American Chemical Society 146 (1), 760-772, 2023
15 2023 Dynamically polarisable force-fields for surface simulations via multi-output classification Neural Networks N Di Pasquale, JD Elliott, P Hadjidoukas, P Carbone
Journal of Chemical Theory and Computation 17 (7), 4477-4485, 2021
13 2021 
Paola CarboneThe University of ManchesterEmail verificata su manchester.ac.uk
